N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C20H25ClFIN4O — CID 111174830

IUPACN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)Cc1ccc(F)cc1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-2-23-20(26-14-16-5-3-4-6-18(16)21)25-12-11-24-19(27)13-15-7-9-17(22)10-8-15;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyZPEHPZACWSXZHN-UHFFFAOYSA-N
MW518.80 g/mol
LogP3.51
Rot. Bonds8

About N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111174830) has the molecular formula C20H25ClFIN4O and a molecular weight of 518.80 g/mol. Its IUPAC name is N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111174830
Molecular FormulaC20H25ClFIN4O
Molecular Weight518.80 g/mol
Exact Mass518.07
IUPAC NameN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)Cc1ccc(F)cc1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-2-23-20(26-14-16-5-3-4-6-18(16)21)25-12-11-24-19(27)13-15-7-9-17(22)10-8-15;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyZPEHPZACWSXZHN-UHFFFAOYSA-N
XLogP3.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111577076
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111265729
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 111174830) is N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)Cc1ccc(F)cc1.I.
What is the InChIKey of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is ZPEHPZACWSXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O.HI/c1-2-23-20(26-14-16-5-3-4-6-18(16)21)25-12-11-24-19(27)13-15-7-9-17(22)10-8-15;/h3-10H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 518.80 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111174830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).